2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

C96H58N16 — CID 134292953

IUPAC2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESN#Cc1c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(-c2ccncc2)cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C96H58N16/c97-59-78-83(111-79-45-41-69(93-103-85(61-25-9-1-10-26-61)99-86(104-93)62-27-11-2-12-28-62)53-74(79)75-54-70(42-46-80(75)111)94-105-87(63-29-13-3-14-30-63)100-88(106-94)64-31-15-4-16-32-64)57-73(60-49-51-98-52-50-60)58-84(78)112-81-47-43-71(95-107-89(65-33-17-5-18-34-65)101-90(108-95)66-35-19-6-20-36-66)55-76(81)77-56-72(44-48-82(77)112)96-109-91(67-37-21-7-22-38-67)102-92(110-96)68-39-23-8-24-40-68/h1-58H
InChIKeyVAHUOJXKZUPYAI-UHFFFAOYSA-N
MW1435.63 g/mol
LogP21.56
Rot. Bonds15

About 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile

2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (PubChem CID 134292953) has the molecular formula C96H58N16 and a molecular weight of 1435.63 g/mol. Its IUPAC name is 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.

Molecular Properties

Compound Name2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
PubChem CID134292953
Molecular FormulaC96H58N16
Molecular Weight1435.63 g/mol
Exact Mass1434.50
IUPAC Name2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile
SMILESN#Cc1c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(-c2ccncc2)cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21
InChIInChI=1S/C96H58N16/c97-59-78-83(111-79-45-41-69(93-103-85(61-25-9-1-10-26-61)99-86(104-93)62-27-11-2-12-28-62)53-74(79)75-54-70(42-46-80(75)111)94-105-87(63-29-13-3-14-30-63)100-88(106-94)64-31-15-4-16-32-64)57-73(60-49-51-98-52-50-60)58-84(78)112-81-47-43-71(95-107-89(65-33-17-5-18-34-65)101-90(108-95)66-35-19-6-20-36-66)55-76(81)77-56-72(44-48-82(77)112)96-109-91(67-37-21-7-22-38-67)102-92(110-96)68-39-23-8-24-40-68/h1-58H
InChIKeyVAHUOJXKZUPYAI-UHFFFAOYSA-N
XLogP21.56
TPSA201.22 Ų
H-Bond Donors
H-Bond Acceptors16
Rotatable Bonds15
Heavy Atoms112
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001435.63
LogP ≤ 521.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 1016

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Frequently Asked Questions

What is the IUPAC name of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The IUPAC name of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile (CID 134292953) is 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile.
What is the SMILES notation for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The canonical SMILES for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is N#Cc1c(-n2c3ccc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)cc3c3cc(-c4nc(-c5ccccc5)nc(-c5ccccc5)n4)ccc32)cc(-c2ccncc2)cc1-n1c2ccc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)cc2c2cc(-c3nc(-c4ccccc4)nc(-c4ccccc4)n3)ccc21.
What is the InChIKey of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
The InChIKey is VAHUOJXKZUPYAI-UHFFFAOYSA-N. The full InChI is InChI=1S/C96H58N16/c97-59-78-83(111-79-45-41-69(93-103-85(61-25-9-1-10-26-61)99-86(104-93)62-27-11-2-12-28-62)53-74(79)75-54-70(42-46-80(75)111)94-105-87(63-29-13-3-14-30-63)100-88(106-94)64-31-15-4-16-32-64)57-73(60-49-51-98-52-50-60)58-84(78)112-81-47-43-71(95-107-89(65-33-17-5-18-34-65)101-90(108-95)66-35-19-6-20-36-66)55-76(81)77-56-72(44-48-82(77)112)96-109-91(67-37-21-7-22-38-67)102-92(110-96)68-39-23-8-24-40-68/h1-58H.
What are the key properties of 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile?
2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile has a molecular weight of 1435.63 g/mol, XLogP of 21.56, 15 rotatable bonds, 0 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-bis[3,6-bis(4,6-diphenyl-1,3,5-triazin-2-yl)carbazol-9-yl]-4-pyridin-4-ylbenzonitrile is sourced from PubChem (CID 134292953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).